What's the difference of stress calculation between [CP2K_INPUT / MOTION / PRINT / STRESS] and [ CP2K_INPUT / FORCE_EVAL / PRINT / STRESS_TENSOR]

[liu dongfei]

Dear all,

I am trying to investigate how the pressure of my system changes with the simulation time, using AIMD method and NVT ensemble. I find that the stress can be calculated in both MOTION section and FORCE_EVAL section. Specifically, these commands' paths are /MOTION/PRINT/STRESS and /FORCE_EVAL/PRINT/STRESS_TENSOR.  In the AIMD simulation, I write both commands simultaneously, but they output different values. And I want to know the differences between them.

Regards

Dongfei Liu

[Krack Matthias (PSI)]

HI Dongfei Liu

 

Check this discussion on this forum.

 

Best

 

Matthias

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[wenxue ma]

Dear professor，

I have just learned CP2K for few months. I have met a problem, I want to konow how to apply a constant strain for a system. Because I want to calculate the strain-stress curves. Which subsection could I find command to calculate this in reference manual? Could you offer some advice for this question? 

Thank you for your reply.

Krack Matthias (PSI) 在 2022年10月5日 星期三晚上7:46:49 [UTC+8] 的信中寫道：